NPs Basic Information
|
Name |
9,9-Diazidofluorene
|
| Molecular Formula | C13H8N6 | |
| IUPAC Name* |
9,9-diazidofluorene
|
|
| SMILES |
C1=CC=C2C(=C1)C3=CC=CC=C3C2(N=[N+]=[N-])N=[N+]=[N-]
|
|
| InChI |
InChI=1S/C13H8N6/c14-18-16-13(17-19-15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
|
|
| InChIKey |
WZLKWXYQZUCRDK-UHFFFAOYSA-N
|
|
| Synonyms |
9,9-Diazidofluorene
|
|
| CAS | NA | |
| PubChem CID | 601071 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 248.24 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 28.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.406 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.523 | MDCK Permeability: | 0.00012244 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.478 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 3.617 | Fu: | 10.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.991 |
| CYP2C9-inhibitor: | 0.409 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.506 | CYP3A4-substrate: | 0.96 |
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ADMET: Excretion
| Clearance (CL): | 1.038 | Half-life (T1/2): | 0.084 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.747 |
| Drug-inuced Liver Injury (DILI): | 0.299 | AMES Toxicity: | 1 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.98 |
| Eye Corrosion: | 0.687 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.984 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000159 |  |
0.424 | D0K4CQ |  |
0.412 | ||
| ENC000737 |  |
0.412 | D0E0RY |  |
0.393 | ||
| ENC000047 |  |
0.349 | D08FTG |  |
0.368 | ||
| ENC000036 |  |
0.343 | D03KQF |  |
0.330 | ||
| ENC002863 |  |
0.329 | D04WFD |  |
0.326 | ||
| ENC000171 |  |
0.329 | D0Y5UG |  |
0.318 | ||
| ENC004649 |  |
0.318 | D06FES |  |
0.318 | ||
| ENC001375 |  |
0.315 | D01KHH |  |
0.318 | ||
| ENC000321 |  |
0.308 | D0Q2MN |  |
0.318 | ||
| ENC000732 |  |
0.308 | D0QL3P |  |
0.313 | ||